Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate
TL;DR: Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate (CAS 680988-29-8) is a chemical compound with molecular formula C16H13BrN4O2S and molecular weight 403.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: METHYL ((4-(4-BROMOPHENYL)-5-(3-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETATE, Methyl 2-((4-(4-bromophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate, Methyl 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate, methyl 2-[4-(4-bromophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-ylthio]acetate, methyl 2-{[4-(4-bromophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
| Molecular Formula | C16H13BrN4O2S |
|---|---|
| Molecular Weight | 403.99 g/mol |
| LogP | 3.3569 |
| Topological Polar Surface Area | 69.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 403.99426 |
| Heavy Atoms | 24 |
| Complexity | 837.0436 |
Chemical Identifiers
| CAS Number | 680988-29-8 |
|---|---|
| SMILES | COC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CN=CC=C3 |
Product Overview
Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate (CAS 680988-29-8), with molecular formula C16H13BrN4O2S and molecular weight 403.99 g/mol. IUPAC: methyl 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate
Property Insights of Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate
The XLogP value of 3.3569 indicates that Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate. Following Lipinski's Rule of Five, Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate?
The CAS number of Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate is 680988-29-8.
What is the molecular formula of Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate?
The molecular formula of Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate is C16H13BrN4O2S.
What is the molecular weight of Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate?
The molecular weight of Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate is 403.99 g/mol.
Where can I buy Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate?
You can request a quote for Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl ((4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.